[(Z,2S,3S,4R,8R,9S,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2,4,6,8-tetramethylundec-5-enyl]-triphenylphosphanium iodide

C57H86IO5PSi2 — CID 10909289

About [(Z,2S,3S,4R,8R,9S,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2,4,6,8-tetramethylundec-5-enyl]-triphenylphosphanium iodide

[(Z,2S,3S,4R,8R,9S,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2,4,6,8-tetramethylundec-5-enyl]-triphenylphosphanium iodide (PubChem CID 10909289) has the molecular formula C57H86IO5PSi2 and a molecular weight of 1065.36 g/mol. Its IUPAC name is [(Z,2S,3S,4R,8R,9S,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2,4,6,8-tetramethylundec-5-enyl]-triphenylphosphanium iodide.

Molecular Properties

• Compound Name: [(Z,2S,3S,4R,8R,9S,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2,4,6,8-tetramethylundec-5-enyl]-triphenylphosphanium iodide
• PubChem CID: 10909289
• Molecular Formula: C57H86IO5PSi2
• Molecular Weight: 1065.36 g/mol
• Exact Mass: 1064.48
• IUPAC Name: [(Z,2S,3S,4R,8R,9S,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2,4,6,8-tetramethylundec-5-enyl]-triphenylphosphanium iodide
• SMILES: COc1ccc([C@@H]2OC[C@@H](C)[C@H]([C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C(C)=C\[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)O2)cc1.[I-]
• InChI: InChI=1S/C57H86O5PSi2.HI/c1-41(38-43(3)54(62-65(16,17)57(10,11)12)46(6)53-44(4)39-59-55(60-53)47-33-35-48(58-13)36-34-47)37-42(2)52(61-64(14,15)56(7,8)9)45(5)40-63(49-27-21-18-22-28-49,50-29-23-19-24-30-50)51-31-25-20-26-32-51;/h18-37,42-46,52-55H,38-40H2,1-17H3;1H/q+1;/p-1/b41-37-;/t42-,43-,44-,45-,46+,52+,53-,54+,55-;/m1./s1
• InChIKey: ZLHCDRJNTBIYJQ-KFNFNOKSSA-M
• XLogP: 11.40
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.36
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z,2S,3S,4R,8R,9S,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2,4,6,8-tetramethylundec-5-enyl]-triphenylphosphanium iodide?

The IUPAC name of [(Z,2S,3S,4R,8R,9S,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2,4,6,8-tetramethylundec-5-enyl]-triphenylphosphanium iodide (CID 10909289) is [(Z,2S,3S,4R,8R,9S,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2,4,6,8-tetramethylundec-5-enyl]-triphenylphosphanium iodide.

What is the SMILES notation for [(Z,2S,3S,4R,8R,9S,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2,4,6,8-tetramethylundec-5-enyl]-triphenylphosphanium iodide?

The canonical SMILES for [(Z,2S,3S,4R,8R,9S,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2,4,6,8-tetramethylundec-5-enyl]-triphenylphosphanium iodide is COc1ccc([C@@H]2OC[C@@H](C)[C@H]([C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C(C)=C\[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)O2)cc1.[I-].

What is the InChIKey of [(Z,2S,3S,4R,8R,9S,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2,4,6,8-tetramethylundec-5-enyl]-triphenylphosphanium iodide?

The InChIKey is ZLHCDRJNTBIYJQ-KFNFNOKSSA-M. The full InChI is InChI=1S/C57H86O5PSi2.HI/c1-41(38-43(3)54(62-65(16,17)57(10,11)12)46(6)53-44(4)39-59-55(60-53)47-33-35-48(58-13)36-34-47)37-42(2)52(61-64(14,15)56(7,8)9)45(5)40-63(49-27-21-18-22-28-49,50-29-23-19-24-30-50)51-31-25-20-26-32-51;/h18-37,42-46,52-55H,38-40H2,1-17H3;1H/q+1;/p-1/b41-37-;/t42-,43-,44-,45-,46+,52+,53-,54+,55-;/m1./s1.

What are the key properties of [(Z,2S,3S,4R,8R,9S,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2,4,6,8-tetramethylundec-5-enyl]-triphenylphosphanium iodide?

[(Z,2S,3S,4R,8R,9S,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2,4,6,8-tetramethylundec-5-enyl]-triphenylphosphanium iodide has a molecular weight of 1065.36 g/mol, XLogP of 11.40, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,2S,3S,4R,8R,9S,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2,4,6,8-tetramethylundec-5-enyl]-triphenylphosphanium iodide is sourced from PubChem (CID 10909289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).